PubChemLite - Amd7063 (C27H36N6)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCN(CCC2=CC=CC1=N2)CC3=CC=C(C=C3)CNCC4=CC=CC=N4

InChI

InChI=1S/C27H36N6/c1-2-13-31-27(4-1)21-30-20-23-7-9-24(10-8-23)22-33-18-12-26-6-3-5-25(32-26)11-14-28-15-16-29-17-19-33/h1-10,13,28-30H,11-12,14-22H2

InChIKey

JNHUKKWCWSUTLU-UHFFFAOYSA-N

Compound name

N-(pyridin-2-ylmethyl)-1-[4-(4,7,10,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-4-ylmethyl)phenyl]methanamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	445.30742	203.6
[M+Na]+	467.28936	203.5
[M-H]-	443.29286	199.4
[M+NH4]+	462.33396	201.3
[M+K]+	483.26330	194.7
[M+H-H2O]+	427.29740	192.6
[M+HCOO]-	489.29834	208.9
[M+CH3COO]-	503.31399	205.0
[M+Na-2H]-	465.27481	206.7
[M]+	444.29959	190.3
[M]-	444.30069	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.30742

203.6

[M+Na]+

467.28936

203.5

[M-H]-

443.29286

199.4

[M+NH4]+

462.33396

201.3

[M+K]+

483.26330

194.7

[M+H-H2O]+

427.29740

192.6

[M+HCOO]-

489.29834

208.9

[M+CH3COO]-

503.31399

205.0

[M+Na-2H]-

465.27481

206.7

[M]+

444.29959

190.3

[M]-

444.30069

190.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Amd7063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe